element(s): ['O', 'V'] AFLOW prototype label: A5B2_oP14_31_a2b_b Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.6222', '0.39502848', '0.31104266', '0.50307456', '0.012613974', '0.85474025', '0.96160804', '0.0097763456', '0.68153747', '0.49240796', '0.010042906', '0.85089611', '0.61179483', '0.0095237619'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'V'] representative atom coordinates = [[0. 0.50307456 0.01261397] [0.85474025 0.96160804 0.00977635] [0.68153747 0.49240796 0.01004291] [0.85089611 0.61179483 0.00952376]] spacegroup = 31 cell = [[11.6222, 0, 0], [0, 4.5911, 0], [0, 0, 3.615]] ========================================= Step Time Energy fmax BFGS: 0 16:55:11 -82.029314 5.921117 BFGS: 1 16:55:11 -83.391107 3.064781 BFGS: 2 16:55:11 -83.607925 5.610063 BFGS: 3 16:55:11 -84.272167 2.177748 BFGS: 4 16:55:11 -84.534378 1.724181 BFGS: 5 16:55:11 -84.828587 1.580846 BFGS: 6 16:55:11 -85.007939 1.586329 BFGS: 7 16:55:11 -85.078782 1.685972 BFGS: 8 16:55:11 -85.189467 0.842701 BFGS: 9 16:55:11 -85.319472 0.795527 BFGS: 10 16:55:11 -85.420636 0.696969 BFGS: 11 16:55:12 -85.493097 0.677005 BFGS: 12 16:55:12 -85.547583 0.584625 BFGS: 13 16:55:12 -85.585275 0.633575 BFGS: 14 16:55:12 -85.609268 0.522310 BFGS: 15 16:55:13 -85.623086 0.581544 BFGS: 16 16:55:13 -85.635963 0.293903 BFGS: 17 16:55:13 -85.657923 0.328072 BFGS: 18 16:55:13 -85.675411 0.594892 BFGS: 19 16:55:13 -85.687543 0.503047 BFGS: 20 16:55:13 -85.699990 0.259398 BFGS: 21 16:55:13 -85.710590 0.334721 BFGS: 22 16:55:13 -85.724051 0.466840 BFGS: 23 16:55:13 -85.735159 0.300950 BFGS: 24 16:55:13 -85.741715 0.154181 BFGS: 25 16:55:13 -85.744791 0.170482 BFGS: 26 16:55:13 -85.746669 0.194821 BFGS: 27 16:55:14 -85.748702 0.220276 BFGS: 28 16:55:14 -85.750545 0.305899 BFGS: 29 16:55:14 -85.754250 0.190053 BFGS: 30 16:55:14 -85.760146 0.240075 BFGS: 31 16:55:14 -85.762348 0.123876 BFGS: 32 16:55:14 -85.764196 0.112237 BFGS: 33 16:55:15 -85.766591 0.137979 BFGS: 34 16:55:15 -85.769185 0.175297 BFGS: 35 16:55:15 -85.771954 0.198801 BFGS: 36 16:55:15 -85.774848 0.217398 BFGS: 37 16:55:15 -85.777830 0.238866 BFGS: 38 16:55:16 -85.781884 0.259174 BFGS: 39 16:55:16 -85.787691 0.286335 BFGS: 40 16:55:17 -85.792898 0.300916 BFGS: 41 16:55:17 -85.797782 0.305988 BFGS: 42 16:55:17 -85.802424 0.305274 BFGS: 43 16:55:17 -85.806854 0.301796 BFGS: 44 16:55:17 -85.811087 0.296898 BFGS: 45 16:55:17 -85.815132 0.291210 BFGS: 46 16:55:17 -85.818999 0.285060 BFGS: 47 16:55:18 -85.822694 0.278590 BFGS: 48 16:55:18 -85.826229 0.271853 BFGS: 49 16:55:18 -85.829616 0.264834 BFGS: 50 16:55:19 -85.832869 0.257462 BFGS: 51 16:55:19 -85.836005 0.249618 BFGS: 52 16:55:19 -85.839046 0.241131 BFGS: 53 16:55:19 -85.842017 0.231766 BFGS: 54 16:55:20 -85.844948 0.221202 BFGS: 55 16:55:20 -85.847882 0.208993 BFGS: 56 16:55:20 -85.850872 0.194504 BFGS: 57 16:55:20 -85.853995 0.176792 BFGS: 58 16:55:21 -85.857365 0.154385 BFGS: 59 16:55:21 -85.861169 0.124863 BFGS: 60 16:55:21 -85.865751 0.112129 BFGS: 61 16:55:21 -85.871885 0.155948 BFGS: 62 16:55:22 -85.877229 0.191591 BFGS: 63 16:55:22 -85.881389 0.213626 BFGS: 64 16:55:22 -85.883739 0.214152 BFGS: 65 16:55:22 -85.885627 0.185581 BFGS: 66 16:55:22 -85.887079 0.151810 BFGS: 67 16:55:22 -85.889239 0.093357 BFGS: 68 16:55:22 -85.892017 0.113649 BFGS: 69 16:55:22 -85.893995 0.132223 BFGS: 70 16:55:22 -85.895821 0.135159 BFGS: 71 16:55:23 -85.897562 0.129823 BFGS: 72 16:55:23 -85.899223 0.117456 BFGS: 73 16:55:23 -85.900797 0.099666 BFGS: 74 16:55:23 -85.902273 0.074098 BFGS: 75 16:55:23 -85.903616 0.044112 BFGS: 76 16:55:24 -85.904257 0.021050 BFGS: 77 16:55:24 -85.905030 0.022213 BFGS: 78 16:55:24 -85.905295 0.025460 BFGS: 79 16:55:24 -85.905338 0.018439 BFGS: 80 16:55:25 -85.905351 0.009918 BFGS: 81 16:55:25 -85.905359 0.010859 BFGS: 82 16:55:25 -85.905376 0.008570 BFGS: 83 16:55:26 -85.905378 0.003864 BFGS: 84 16:55:26 -85.905376 0.001060 BFGS: 85 16:55:26 -85.905375 0.000522 BFGS: 86 16:55:26 -85.905375 0.000386 BFGS: 87 16:55:27 -85.905374 0.000319 BFGS: 88 16:55:27 -85.905374 0.000432 BFGS: 89 16:55:27 -85.905374 0.000684 BFGS: 90 16:55:27 -85.905374 0.000605 BFGS: 91 16:55:27 -85.905374 0.000259 BFGS: 92 16:55:27 -85.905375 0.000053 BFGS: 93 16:55:27 -85.905375 0.000010 BFGS: 94 16:55:28 -85.905375 0.000003 BFGS: 95 16:55:28 -85.905375 0.000001 BFGS: 96 16:55:28 -85.905375 0.000000 BFGS: 97 16:55:29 -85.905375 0.000000 BFGS: 98 16:55:29 -85.905375 0.000000 BFGS: 99 16:55:29 -85.905375 0.000000 BFGS: 100 16:55:29 -85.905375 0.000000 Minimization converged after 100 steps. Maximum force component: 4.824884804151559e-09 eV/Angstrom Maximum stress component: 8.58960445641745e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'V', 'V', 'V', 'V'] basis = [[0. 0.51059088 0.01018571] [0.5 0.48940912 0.51018571] [0.86203832 0.92415892 0.01018571] [0.63796168 0.07584108 0.51018571] [0.36203832 0.07584108 0.51018571] [0.13796168 0.92415892 0.01018571] [0.69557668 0.45545506 0.01018571] [0.80442332 0.54454494 0.51018571] [0.19557668 0.54454494 0.51018571] [0.30442332 0.45545506 0.01018571] [0.85755871 0.64211144 0.01018571] [0.64244129 0.35788856 0.51018571] [0.35755871 0.35788856 0.51018571] [0.14244129 0.64211144 0.01018571]] cellpar = Cell([11.375445620340914, 5.29417671796049, 3.41755893698775]) forces = [[ 4.48682216e-30 -1.27268423e-09 4.54737055e-10] [-4.48682216e-30 1.27268423e-09 4.54737055e-10] [ 5.93721479e-10 -8.70110660e-10 -3.16894359e-10] [-5.93721479e-10 8.70110660e-10 -3.16894359e-10] [ 5.93721479e-10 8.70110660e-10 -3.16894359e-10] [-5.93721479e-10 -8.70110660e-10 -3.16894359e-10] [-2.54862025e-10 -6.95163985e-10 2.60941531e-10] [ 2.54862025e-10 6.95163985e-10 2.60941531e-10] [-2.54862025e-10 6.95163985e-10 2.60941531e-10] [ 2.54862025e-10 -6.95163985e-10 2.60941531e-10] [-4.82488480e-09 -7.54305086e-10 -1.71413781e-10] [ 4.82488480e-09 7.54305086e-10 -1.71413781e-10] [-4.82488480e-09 7.54305086e-10 -1.71413781e-10] [ 4.82488480e-09 -7.54305086e-10 -1.71413781e-10]] stress = [-5.45829187e-13 3.99086961e-11 8.58960446e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.059611343476705 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A5B2_oP14_31_a2b_b, while relaxed is A5B2_oP14_59_a2e_e. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.